In-Silico Structure Database (LMISSD)
Common Name
PS(14:1(9Z)/20:4(5Z,8Z,10E,14Z)(12OH[S]))
Systematic Name
1-(9Z-tetradecenoyl)-2-(12S-HETE)-sn-glycero-3-phosphoserine
LM ID
LMGP20049AKI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
769.453002
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
UKRKTGODKMHNQJ-WDLFLZKQSA-N
InChi (Click to copy)
InChI=1S/C40H68NO11P/c1-3-5-7-9-11-12-13-14-18-22-26-30-38(43)49-32-36(33-50-53(47,48)51-34-37(41)40(45)46)52-39(44)31-27-23-19-16-15-17-21-25-29-35(42)28-24-20-10-8-6-4-2/h9,11,16-17,19-21,24-25,29,35-37,42H,3-8,10,12-15,18,22-23,26-28,30-34,41H2,1-2H3,(H,45,46)(H,47,48)/b11-9-,19-16-,21-17-,24-20-,29-25+/t35-,36+,37-/m0/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(=O)O